(4aR,7aS)-1-(furan-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 715929
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3ncnc3)CCN([C@@H]2C1)Cc1cocc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cocc1)CCn1cncn1
• InChI: InChI=1S/C16H21N5O4S/c22-16(1-3-20-12-17-11-18-20)21-5-4-19(7-13-2-6-25-8-13)14-9-26(23,24)10-15(14)21/h2,6,8,11-12,14-15H,1,3-5,7,9-10H2/t14-,15+/m1/s1
• InChIKey: RZAZJJAJWGQAFK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(furan-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(furan-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-furylmethyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -1.03
• LOG S: -2.4
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7

JChem

• LogD (pH = 5.5): -1.4786364
• LogD (pH = 7.4): -1.4388108
• Log P: -1.438279
• 摩尔折射率: 104.6534 cm^3
• 极化性: 36.711285 Å^3
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0